ethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate

C19H34O4Si — CID 101495749

IUPACethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C[C@@H]2CC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C19H34O4Si/c1-9-22-17(21)15-13(20)10-12-11-19(5,6)16(14(12)15)23-24(7,8)18(2,3)4/h12,14-16H,9-11H2,1-8H3/t12-,14+,15?,16+/m1/s1
InChIKeyYXLHJWPHRKKYAX-MDQASCPGSA-N
MW354.56 g/mol
LogP4.19
Rot. Bonds4

About ethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate

ethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate (PubChem CID 101495749) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is ethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
PubChem CID101495749
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Nameethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C[C@@H]2CC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C19H34O4Si/c1-9-22-17(21)15-13(20)10-12-11-19(5,6)16(14(12)15)23-24(7,8)18(2,3)4/h12,14-16H,9-11H2,1-8H3/t12-,14+,15?,16+/m1/s1
InChIKeyYXLHJWPHRKKYAX-MDQASCPGSA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate with MolForge

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Related Compounds

ethyl (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 12816911
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate
CID 134906162
methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate
CID 166444492
ethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 90441702
ethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
CID 90441703
ethyl (2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-5-carboxylate
CID 9999983
ethyl (2S,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-5-carboxylate
CID 10022809
methyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
CID 10404137
trans-dimethyl (3R,5S)-3-methoxy-2,2-dimethyl-5-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate
CID 10549739
[3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,2-trimethylcyclopentyl]-3-oxopropyl] acetate
CID 10737010
dimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate
CID 10861939
ethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate
CID 10885576

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
The IUPAC name of ethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate (CID 101495749) is ethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate.
What is the SMILES notation for ethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
The canonical SMILES for ethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate is CCOC(=O)C1C(=O)C[C@@H]2CC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]12.
What is the InChIKey of ethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
The InChIKey is YXLHJWPHRKKYAX-MDQASCPGSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-9-22-17(21)15-13(20)10-12-11-19(5,6)16(14(12)15)23-24(7,8)18(2,3)4/h12,14-16H,9-11H2,1-8H3/t12-,14+,15?,16+/m1/s1.
What are the key properties of ethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
ethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate has a molecular weight of 354.56 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 101495749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).